Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 2014, 35, 1036–1044.
Compound
| ID: | 290 | |
|---|---|---|
| Name: | 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Phenol. 4.4 -(1-methylethylidene)bis- | |
| Labels: | ||
| CAS: | 80-05-7 | |
| InChi Code: | InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3 |
Properties
M4.logRBA: Estrogen receptor relative binding affinity as log(RBA)
| Value | Source or prediction |
|---|---|
| -2.11 |
experimental value |
| -1.3585 |
Tab2.Model_4: EDC estrogen receptor binding (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| 0.270825461 |
experimental value |
| -0.1115 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |